Structure of PDB 8vhd Chain A Binding Site BS01
Receptor Information
>8vhd Chain A (length=414) Species:
9606
(Homo sapiens) [
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HMSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENR
DATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTI
RNILGGTVFREAIICKNIPRLVSGWVKPIIIGQHAYGDQYRATDFVVPGP
GKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQM
ALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHR
LIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPD
GKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNN
KELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMD
KLGENLKIKLAQAK
Ligand information
Ligand ID
NAP
InChI
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
Formula
C21 H28 N7 O17 P3
Name
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
8vhd Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
8vhd
Active site remodeling in tumor-relevant IDH1 mutants drive distinct kinetic features and possible resistance mechanisms
Resolution
2.38 Å
Binding residue
(original residue number in PDB)
T75 T77 N96 G289 H309 G310 T311 V312 R314 H315 N328
Binding residue
(residue number reindexed from 1)
T76 T78 N97 G290 H310 G311 T312 V313 R315 H316 N329
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.1.1.42
: isocitrate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0004450
isocitrate dehydrogenase (NADP+) activity
GO:0005515
protein binding
GO:0016491
oxidoreductase activity
GO:0016616
oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802
identical protein binding
GO:0042803
protein homodimerization activity
GO:0045296
cadherin binding
GO:0046872
metal ion binding
GO:0050661
NADP binding
GO:0051287
NAD binding
Biological Process
GO:0006097
glyoxylate cycle
GO:0006099
tricarboxylic acid cycle
GO:0006102
isocitrate metabolic process
GO:0006103
2-oxoglutarate metabolic process
GO:0006739
NADP metabolic process
GO:0006749
glutathione metabolic process
GO:0006979
response to oxidative stress
GO:0008585
female gonad development
GO:0014070
response to organic cyclic compound
GO:0048545
response to steroid hormone
GO:0060696
regulation of phospholipid catabolic process
GO:0071071
regulation of phospholipid biosynthetic process
Cellular Component
GO:0005576
extracellular region
GO:0005737
cytoplasm
GO:0005739
mitochondrion
GO:0005777
peroxisome
GO:0005782
peroxisomal matrix
GO:0005829
cytosol
GO:0034774
secretory granule lumen
GO:0070062
extracellular exosome
GO:1904724
tertiary granule lumen
GO:1904813
ficolin-1-rich granule lumen
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:8vhd
,
PDBe:8vhd
,
PDBj:8vhd
PDBsum
8vhd
PubMed
38710674
UniProt
O75874
|IDHC_HUMAN Isocitrate dehydrogenase [NADP] cytoplasmic (Gene Name=IDH1)
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